Unveiling the Interplay Between Diffusing CO 2 and Ethanol Molecules in Champagne Wines by Classical Molecular Dynamics and 13 C NMR Spectroscopy - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry Letters Année : 2014

Unveiling the Interplay Between Diffusing CO 2 and Ethanol Molecules in Champagne Wines by Classical Molecular Dynamics and 13 C NMR Spectroscopy

Résumé

The diffusion coefficients of carbon dioxide (CO 2) and ethanol (EtOH) in carbonated hydroalcoholic solutions and Champagne wines are evaluated as a function of temperature by classical molecular dynamics (MD) simulations and 13 C-NMR spectroscopy measurements. The excellent agreement between theoretical and experimental diffusion coefficients suggest that ethanol is the main molecule, apart from water, responsible for the value of the CO 2 diffusion coefficients in typical Champagne wines, a result that could likely be extended to most sparkling wines with alike ethanol concentrations. CO 2 and EtOH hydrodynamical radii deduced from viscometry measurements by applying the Stokes-Einstein relationship are found to be mostly constant and in close agreement with MD predictions. The reliability of our approach should be of interest to physical chemists aiming to model transport phenomena in supersaturated aqueous solutions or water/alcohol mixtures.

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hal-03844304 , version 1 (08-11-2022)

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David A Bonhommeau, Alexandre Perret, Jean-Marc Nuzillard, Clara Cilindre, Thibaud Cours, et al.. Unveiling the Interplay Between Diffusing CO 2 and Ethanol Molecules in Champagne Wines by Classical Molecular Dynamics and 13 C NMR Spectroscopy. Journal of Physical Chemistry Letters, 2014, 5 (24), pp.4232-4237. ⟨10.1021/jz502025e⟩. ⟨hal-03844304⟩
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